LiTi(OF)2
Alexandria ALEXAlex-ID: agm002158335 · Space group: P2/c (#13)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2_56_spg13
Li2TiF6 TiO2 TiO4 LiF
2018-06-13 16:35:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002158335).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm002158335
data_agm002158335
_cell_length_a 5.67835
_cell_length_b 5.46717
_cell_length_c 5.97635
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 128.04932
_cell_volume 146.10355
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
F1 F 0.93867 0.28682 0.37217 1.00000
F2 F 0.43867 0.28682 0.62783 1.00000
F3 F 0.56133 0.71318 0.37217 1.00000
F4 F 0.06133 0.71318 0.62783 1.00000
Li1 Li 0.75000 0.50000 0.39359 1.00000
Li2 Li 0.25000 0.50000 0.60641 1.00000
O1 O 0.89266 0.76133 0.05036 1.00000
O2 O 0.60734 0.23867 0.05036 1.00000
O3 O 0.39266 0.76133 0.94964 1.00000
O4 O 0.10734 0.23867 0.94964 1.00000
Ti1 Ti 0.75000 0.00000 0.12978 1.00000
Ti2 Ti 0.25000 0.00000 0.87022 1.00000
Get direct link